[4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid

C14H11F2IN2O2 — CID 174162612

IUPAC[4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)c2ccc(I)cc2)ccn1
InChIInChI=1S/C14H11F2IN2O2/c1-19(13(20)21)12-8-10(6-7-18-12)14(15,16)9-2-4-11(17)5-3-9/h2-8H,1H3,(H,20,21)
InChIKeyMSKVKXGKHREUDA-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.94
Rot. Bonds3

About [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid

[4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 174162612) has the molecular formula C14H11F2IN2O2 and a molecular weight of 404.15 g/mol. Its IUPAC name is [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid
PubChem CID174162612
Molecular FormulaC14H11F2IN2O2
Molecular Weight404.15 g/mol
Exact Mass403.98
IUPAC Name[4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)c2ccc(I)cc2)ccn1
InChIInChI=1S/C14H11F2IN2O2/c1-19(13(20)21)12-8-10(6-7-18-12)14(15,16)9-2-4-11(17)5-3-9/h2-8H,1H3,(H,20,21)
InChIKeyMSKVKXGKHREUDA-UHFFFAOYSA-N
XLogP3.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid (CID 174162612) is [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1cc(C(F)(F)c2ccc(I)cc2)ccn1.
What is the InChIKey of [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is MSKVKXGKHREUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2IN2O2/c1-19(13(20)21)12-8-10(6-7-18-12)14(15,16)9-2-4-11(17)5-3-9/h2-8H,1H3,(H,20,21).
What are the key properties of [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid?
[4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 404.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(4-iodophenyl)methyl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 174162612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).